46377976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 19 21 21 22 22 22 23 23 24 24 25 26 28 28 28 29 29 29 14 15 12 13 20 27 28 27 9 10 11 15 19 20 21 45 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 16 18 42 18 19 20 43 44 23 24 25 26 27 25 46 26 47 48 49 29 50 51 52 53 54 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.5981 8.0622 5.4641 2.866 4.5981 6.3301 5.4641 3.732 6.3301 7.1962 5.4641 7.1962 8.0622 5.4641 4.5981 3.732 4.5981 3.732 5.4641 4.5981 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 2 6.1181 5.7196 6.7976 7.5947 5.252 4.8535 7.5947 6.7976 8.2742 8.6728 5.6762 6.0747 3.1951 3.1951 6.001 3.1951 5.135 2.3291 5.135 2.3291 3.0781 3.4766 1.69 1.4631 2.31 3.5 6.5 -1 -5.5 -5.5 5.5 2 -1 6.5 5 5 7 5.5 4 2.5 2 0.5 1 1 -0.5 -2 -4 -2.5 -2.5 -3.5 -3.5 -5 -6.5 -7 7.0826 6.3923 4.525 4.525 5.5826 4.8923 7.475 7.475 4.9174 5.6077 3.4174 4.1077 2.31 0.69 0.69 -0.69 -2.19 -2.19 -3.81 -3.81 -7.0826 -6.3923 -6.4631 -7.31 -7.5369 8 8 8 8 8 8 8 8 8 8 8 8 7 7 15 16 17 17 21 21 22 22 23 24 15 19 16 18 18 19 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000000000000003C588000000000000001C000001E04100000000C08E5DA06BEC993C81408A80235F75C0082D020750A3008D839386CD80A26FAE0F59987318864D401F8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-morpholinoethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[6-[2-(4-morpholinyl)ethylthio]-3-pyridinyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-morpholin-4-ylethylsulfanyl)pyridin-3-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[6-(2-morpholinoethylthio)nicotinoyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N3O4S/c1-2-28-21(26)16-3-6-18(7-4-16)23-20(25)17-5-8-19(22-15-17)29-14-11-24-9-12-27-13-10-24/h3-8,15H,2,9-14H2,1H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUFLXFRJYDVPPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.15657746 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.15657746 29 0 0 0 0 0 0 0 1 -1